The structural, vibrational and electronic properties of the triel-bonded complexes of boron trifluoride with some cyclic ethers – An ab initio study

Abstract

The properties (molecular structures, vibrational spectra and electronic distributions) of the triel-bonded complexes of boron trifluoride with the cyclic ethers oxirane, oxetane, tetrahydrofuran and tetrahydropyran have been computed. The calculations were carried out ab initio using the Gaussian 16 program at the second order level of Møller-Plesset perturbation theory (MP2) and with Dunning’s augmented correlation-consistent polarized valence triple-zeta basis sets (aug-cc-pVTZ). The results indicate that, with the exception of the oxirane complex, the interaction energies, the bond length and angle changes and the perturbations of the BF3 fragment vibrational wavenumbers are remarkably invariant to the ring size of the base. The unique position of the oxirane complex is associated with the extent of ring strain in the monomer relative to those of the other three bases.